About (Z)-but-2-enedioic acid;N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(1-propylpiperidin-4-yl)benzamide
(Z)-but-2-enedioic acid;N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(1-propylpiperidin-4-yl)benzamide (PubChem CID 161432443) has the molecular formula C28H38N4O6
and a molecular weight of 526.63 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(1-propylpiperidin-4-yl)benzamide.
Molecular Properties
| Compound Name | (Z)-but-2-enedioic acid;N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(1-propylpiperidin-4-yl)benzamide |
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| PubChem CID | 161432443 |
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| Molecular Formula | C28H38N4O6 |
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| Molecular Weight | 526.63 g/mol |
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| Exact Mass | 526.28 |
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| IUPAC Name | (Z)-but-2-enedioic acid;N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(1-propylpiperidin-4-yl)benzamide |
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| SMILES | CCCN1CCC(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1.O=C(O)/C=C\C(=O)O |
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| InChI | InChI=1S/C24H34N4O2.C4H4O4/c1-2-16-28-17-10-20(11-18-28)19-6-8-21(9-7-19)22(29)27-24(12-4-3-5-13-24)23(30)26-15-14-25;5-3(6)1-2-4(7)8/h6-9,20H,2-5,10-13,15-18H2,1H3,(H,26,30)(H,27,29);1-2H,(H,5,6)(H,7,8)/b;2-1- |
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| InChIKey | VYEWMUXETPMDPF-BTJKTKAUSA-N |
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| XLogP | 3.06 |
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| TPSA | 159.83 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.63 |
| LogP ≤ 5 | 3.06 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-but-2-enedioic acid;N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(1-propylpiperidin-4-yl)benzamide?
The IUPAC name of (Z)-but-2-enedioic acid;N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(1-propylpiperidin-4-yl)benzamide (CID 161432443) is (Z)-but-2-enedioic acid;N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(1-propylpiperidin-4-yl)benzamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(1-propylpiperidin-4-yl)benzamide?
The canonical SMILES for (Z)-but-2-enedioic acid;N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(1-propylpiperidin-4-yl)benzamide is CCCN1CCC(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(1-propylpiperidin-4-yl)benzamide?
The InChIKey is VYEWMUXETPMDPF-BTJKTKAUSA-N. The full InChI is InChI=1S/C24H34N4O2.C4H4O4/c1-2-16-28-17-10-20(11-18-28)19-6-8-21(9-7-19)22(29)27-24(12-4-3-5-13-24)23(30)26-15-14-25;5-3(6)1-2-4(7)8/h6-9,20H,2-5,10-13,15-18H2,1H3,(H,26,30)(H,27,29);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(1-propylpiperidin-4-yl)benzamide?
(Z)-but-2-enedioic acid;N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(1-propylpiperidin-4-yl)benzamide has a molecular weight of 526.63 g/mol, XLogP of 3.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(1-propylpiperidin-4-yl)benzamide is sourced from PubChem (CID 161432443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).